Crystallography Open Database

Information card for entry 4116576

Preview

Coordinates	4116576.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Fe(TC-5,5)] (1)
Formula	C24 H30 Fe N4
Calculated formula	C24 H30 Fe N4
SMILES	C12=CC=CC=CC2=[N]2[Fe]34N1CCCCC[N]4=C1C=CC=CC=C1N3CCCCC2
Title of publication	NO Disproportionation Reactivity of Fe Tropocoronand Complexes
Authors of publication	Katherine J. Franz; Stephen J. Lippard
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Pages of publication	10504 - 10512
a	11.0367 ± 0.0004 Å
b	11.0367 ± 0.0004 Å
c	30.4227 ± 0.0014 Å
α	90°
β	90°
γ	120°
Cell volume	3209.3 ± 0.2 Å³
Cell temperature	188 ± 2 K
Ambient diffraction temperature	188 ± 2 K
Number of distinct elements	4
Space group number	179
Hermann-Mauguin space group symbol	P 65 2 2
Hall space group symbol	P 65 2 (0 0 1)
Residual factor for all reflections	0.0879
Residual factor for significantly intense reflections	0.0796
Weighted residual factors for significantly intense reflections	0.147
Weighted residual factors for all reflections included in the refinement	0.1495
Goodness-of-fit parameter for all reflections included in the refinement	1.387
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178936 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/65.	4116576.cif
72702	2013-01-26	cif/ Adding structures of 4116576 via cif-deposit CGI script.	4116576.cif